6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

C30H29FN3O7S- — CID 66663515

IUPAC6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(Oc3ccccc3F)cc2)oc2nc(CN(CCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C30H30FN3O7S/c1-32-29(37)27-22-16-21(18-9-10-18)24(17-34(42(38)39)15-5-4-8-26(35)36)33-30(22)41-28(27)19-11-13-20(14-12-19)40-25-7-3-2-6-23(25)31/h2-3,6-7,11-14,16,18H,4-5,8-10,15,17H2,1H3,(H,32,37)(H,35,36)(H,38,39)/p-1
InChIKeyLNKZYTMLSLBOAZ-UHFFFAOYSA-M
MW594.64 g/mol
LogP5.51
Rot. Bonds13

About 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663515) has the molecular formula C30H29FN3O7S- and a molecular weight of 594.64 g/mol. Its IUPAC name is 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66663515
Molecular FormulaC30H29FN3O7S-
Molecular Weight594.64 g/mol
Exact Mass594.17
IUPAC Name6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(Oc3ccccc3F)cc2)oc2nc(CN(CCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C30H30FN3O7S/c1-32-29(37)27-22-16-21(18-9-10-18)24(17-34(42(38)39)15-5-4-8-26(35)36)33-30(22)41-28(27)19-11-13-20(14-12-19)40-25-7-3-2-6-23(25)31/h2-3,6-7,11-14,16,18H,4-5,8-10,15,17H2,1H3,(H,32,37)(H,35,36)(H,38,39)/p-1
InChIKeyLNKZYTMLSLBOAZ-UHFFFAOYSA-M
XLogP5.51
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663515) is 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(Oc3ccccc3F)cc2)oc2nc(CN(CCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is LNKZYTMLSLBOAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30FN3O7S/c1-32-29(37)27-22-16-21(18-9-10-18)24(17-34(42(38)39)15-5-4-8-26(35)36)33-30(22)41-28(27)19-11-13-20(14-12-19)40-25-7-3-2-6-23(25)31/h2-3,6-7,11-14,16,18H,4-5,8-10,15,17H2,1H3,(H,32,37)(H,35,36)(H,38,39)/p-1.
What are the key properties of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 594.64 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).